2,2,2-trifluoroethyl 4-nitrobenzene-1-sulfonate

• ChemBase ID: 254918
• Molecular Formular: C8H6F3NO5S
• Molecular Mass: 285.1971496
• Monoisotopic Mass: 284.99187796
• SMILES: S(=O)(=O)(OCC(F)(F)F)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: FC(COS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])(F)F
• InChI: InChI=1S/C8H6F3NO5S/c9-8(10,11)5-17-18(15,16)7-3-1-6(2-4-7)12(13)14/h1-4H,5H2
• InChIKey: NWMYQQUAXHWACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 4-nitrobenzene-1-sulfonate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 4-nitrobenzenesulfonate
• Synonyms: 2,2,2-trifluoroethyl 4-nitrobenzenesulfonate

Database IDs

• MDL Number: MFCD09863425
• PubChem SID: 164310828
• PubChem CID: 25489771

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4271936
• LogD (pH = 7.4): 2.4271936
• Log P: 2.4271936
• Molar Refractivity: 53.9376 cm^3
• Polarizability: 20.586138 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.852

Product Information

• Purity: 95%